logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05893125

 MMsINC code: MMs02511054
Type: Neutral
Formula: C18H19NO4
SMILES:   O1C2C(OCC3ON=C(C3C1)c1ccc(OC)cc1)C=CC=C2
InChI:   InChI=1/C18H19NO4/c1-20-13-8-6-12(7-9-13)18-14-10-21-15-4-2-3-5-16(15)22-11-17(14)23-19-18/h2-9,14-17H,10-11H2,1H3/t14-,15+,16-,17+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=201.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.353 g/mol  logS: -3.46764  SlogP: 2.3243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583411  Sterimol/B1: 2.7527  Sterimol/B2: 3.01165  Sterimol/B3: 4.61128
  Sterimol/B4: 5.31738  Sterimol/L: 17.5036 
 
 Surface and Volume Properties
  Accessible surface: 533.497  Positive charged surface: 354.245  Negative charged surface: 179.252  Volume: 292.25
  Hydrophobic surface: 444.425  Hydrophilic surface: 89.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.